Crystallography Open Database

Information card for entry 4508230

Preview

Coordinates	4508230.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H12 Cu F5 N2 Nb O3
Calculated formula	C10 H12 Cu F5.01 N2 Nb O2.99
Title of publication	Alignment of Acentric Units in Infinite Chains: A “Lock and Key” Model
Authors of publication	Gautier, Romain; Poeppelmeier, Kenneth R.
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	9
Pages of publication	4084
a	7.8427 ± 0.0003 Å
b	14.319 ± 0.0005 Å
c	12.3773 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1389.97 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0237
Residual factor for significantly intense reflections	0.0214
Weighted residual factors for significantly intense reflections	0.0571
Weighted residual factors for all reflections included in the refinement	0.0583
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4508230.cif
88959	2013-10-09	cif/ Adding structures of 4508230 via cif-deposit CGI script.	4508230.cif